8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(2-phenylpyrimidin-4-yl)methyl]purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(2-phenylpyrimidin-4-yl)methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-[(2-phenylpyrimidin-4-yl)methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[(2-phenyl-4-pyrimidinyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(2-phenylpyrimidin-4-yl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-[(2-phenylpyrimidin-4-yl)methyl]xanthine Formula: C26H28N8O2 MolecularWeight: 484.55292

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC(=NC=C4)C5=CC=CC=C5)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC(=NC=C4)C5=CC=CC=C5)C

InChI

InChI=1S/C26H28N8O2/c1-3-4-15-33-21-23(30-25(33)32-14-8-11-19(27)16-32)31(2)26(36)34(24(21)35)17-20-12-13-28-22(29-20)18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17,27H2,1-2H3